tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate

C16H24FN3O3 — CID 154637422

IUPACtert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCCNC(=O)c1ccn(C/C(=C/F)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H24FN3O3/c1-5-18-14(21)13-6-7-20(11-13)10-12(8-17)9-19-15(22)23-16(2,3)4/h6-8,11H,5,9-10H2,1-4H3,(H,18,21)(H,19,22)/b12-8+
InChIKeyUZRVGNQOARZNAG-XYOKQWHBSA-N
MW325.38 g/mol
LogP2.62
Rot. Bonds6

About tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 154637422) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID154637422
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Nametert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCCNC(=O)c1ccn(C/C(=C/F)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H24FN3O3/c1-5-18-14(21)13-6-7-20(11-13)10-12(8-17)9-19-15(22)23-16(2,3)4/h6-8,11H,5,9-10H2,1-4H3,(H,18,21)(H,19,22)/b12-8+
InChIKeyUZRVGNQOARZNAG-XYOKQWHBSA-N
XLogP2.62
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (CID 154637422) is tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is CCNC(=O)c1ccn(C/C(=C/F)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is UZRVGNQOARZNAG-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H24FN3O3/c1-5-18-14(21)13-6-7-20(11-13)10-12(8-17)9-19-15(22)23-16(2,3)4/h6-8,11H,5,9-10H2,1-4H3,(H,18,21)(H,19,22)/b12-8+.
What are the key properties of tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 325.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[[3-(ethylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 154637422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).